(4aS,5aR,12aS)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C33H26F3N3O9 — CID 90902754

About (4aS,5aR,12aS)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4aS,5aR,12aS)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 90902754) has the molecular formula C33H26F3N3O9 and a molecular weight of 665.58 g/mol. Its IUPAC name is (4aS,5aR,12aS)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4aS,5aR,12aS)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• PubChem CID: 90902754
• Molecular Formula: C33H26F3N3O9
• Molecular Weight: 665.58 g/mol
• Exact Mass: 665.16
• IUPAC Name: (4aS,5aR,12aS)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• SMILES: NC(=O)C1C(=O)C[C@@H]2C[C@@H]3Cc4c(-c5ccc(NC(=O)Nc6ccc(OC(F)(F)F)cc6)cc5)ccc(O)c4C(=O)C3C(=O)[C@]2(O)C1=O
• InChI: InChI=1S/C33H26F3N3O9/c34-33(35,36)48-19-7-5-18(6-8-19)39-31(46)38-17-3-1-14(2-4-17)20-9-10-22(40)25-21(20)12-15-11-16-13-23(41)26(30(37)45)29(44)32(16,47)28(43)24(15)27(25)42/h1-10,15-16,24,26,40,47H,11-13H2,(H2,37,45)(H2,38,39,46)/t15-,16+,24?,26?,32+/m1/s1
• InChIKey: XCKUHUQBXLPLHF-NRSFICAZSA-N
• XLogP: 3.54
• TPSA: 202.19 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	665.58
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4aS,5aR,12aS)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The IUPAC name of (4aS,5aR,12aS)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 90902754) is (4aS,5aR,12aS)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

What is the SMILES notation for (4aS,5aR,12aS)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The canonical SMILES for (4aS,5aR,12aS)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is NC(=O)C1C(=O)C[C@@H]2C[C@@H]3Cc4c(-c5ccc(NC(=O)Nc6ccc(OC(F)(F)F)cc6)cc5)ccc(O)c4C(=O)C3C(=O)[C@]2(O)C1=O.

What is the InChIKey of (4aS,5aR,12aS)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The InChIKey is XCKUHUQBXLPLHF-NRSFICAZSA-N. The full InChI is InChI=1S/C33H26F3N3O9/c34-33(35,36)48-19-7-5-18(6-8-19)39-31(46)38-17-3-1-14(2-4-17)20-9-10-22(40)25-21(20)12-15-11-16-13-23(41)26(30(37)45)29(44)32(16,47)28(43)24(15)27(25)42/h1-10,15-16,24,26,40,47H,11-13H2,(H2,37,45)(H2,38,39,46)/t15-,16+,24?,26?,32+/m1/s1.

What are the key properties of (4aS,5aR,12aS)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

(4aS,5aR,12aS)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 665.58 g/mol, XLogP of 3.54, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,5aR,12aS)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 90902754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).